作者: Hai-Peng Li , Ze-Tong Bi , Wen-Yue Fu , Run-Feng Xu , Yi Zhang
DOI: 10.1007/S00894-017-3267-2
关键词:
摘要: We investigate the molecular structure, vibrational and electronic absorption spectra, hyperpolarizabilities of trans cis isomers 4-hydroxyazobenzene (HOAB) via density functional theory. Results show that azo dye exhibits a high third-order nonlinear optical response good transparency. Both basis set are important influences on results obtained when calculating spectrum NLO response. also study effect solvent to assess ability reproduce experimental in combination with suitable model. Our calculations SMD model Truhlar et al. handles electrostatic non-electrostatic effects hydrogen-bonding solvents better than traditional polarizable continuum does. In addition, our indicate trans-HOAB second hyperpolarizability excellent Also, although cis-HOAB is much lower trans-HOAB, it non-negligible nonlinearity HOAB under an pump. examine frequency dispersion harmonic generation. This provides for further research spectroscopic properties novel dyes other π-conjugated compounds.